3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

C27H30N4O3S — CID 56597321

IUPAC3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1C
InChIInChI=1S/C27H30N4O3S/c1-17-14-20(9-10-23(17)34-3)26(33)31-12-5-8-22(31)18-6-4-7-19(15-18)25(32)29-27-28-21-11-13-30(2)16-24(21)35-27/h4,6-7,9-10,14-15,22H,5,8,11-13,16H2,1-3H3,(H,28,29,32)/t22-/m1/s1
InChIKeyLEWPPXXDZKCQMC-JOCHJYFZSA-N
MW490.63 g/mol
LogP4.68
Rot. Bonds5

About 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide

3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (PubChem CID 56597321) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
PubChem CID56597321
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Name3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
SMILESCOc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1C
InChIInChI=1S/C27H30N4O3S/c1-17-14-20(9-10-23(17)34-3)26(33)31-12-5-8-22(31)18-6-4-7-19(15-18)25(32)29-27-28-21-11-13-30(2)16-24(21)35-27/h4,6-7,9-10,14-15,22H,5,8,11-13,16H2,1-3H3,(H,28,29,32)/t22-/m1/s1
InChIKeyLEWPPXXDZKCQMC-JOCHJYFZSA-N
XLogP4.68
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The IUPAC name of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide (CID 56597321) is 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide.
What is the SMILES notation for 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The canonical SMILES for 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is COc1ccc(C(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)CN(C)CC4)c2)cc1C.
What is the InChIKey of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
The InChIKey is LEWPPXXDZKCQMC-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-17-14-20(9-10-23(17)34-3)26(33)31-12-5-8-22(31)18-6-4-7-19(15-18)25(32)29-27-28-21-11-13-30(2)16-24(21)35-27/h4,6-7,9-10,14-15,22H,5,8,11-13,16H2,1-3H3,(H,28,29,32)/t22-/m1/s1.
What are the key properties of 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide?
3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide has a molecular weight of 490.63 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(4-methoxy-3-methylbenzoyl)pyrrolidin-2-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide is sourced from PubChem (CID 56597321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).